2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 685593
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCC2OCCC2)cc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)NCC1CCCO1
• InChI: InChI=1S/C23H27N3O3S/c1-26(2)14-17-12-16(23-25-19-7-3-4-8-21(19)30-23)9-10-20(17)29-15-22(27)24-13-18-6-5-11-28-18/h3-4,7-10,12,18H,5-6,11,13-15H2,1-2H3,(H,24,27)
• InChIKey: DEOXZXFYDSVGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.105489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7317956
• LogD (pH = 7.4): 2.4998043
• Log P: 3.2352734
• 摩尔折射率: 128.2944 cm^3
• 极化性: 47.683147 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.93
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7